3-(2,3-dihydro-1H-isoindol-5-yl)-2-fluorobenzonitrile

C15H11FN2 — CID 135217852

IUPAC3-(2,3-dihydro-1H-isoindol-5-yl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)CNC3)c1F
InChIInChI=1S/C15H11FN2/c16-15-11(7-17)2-1-3-14(15)10-4-5-12-8-18-9-13(12)6-10/h1-6,18H,8-9H2
InChIKeyXKPXNBODHSCWSQ-UHFFFAOYSA-N
MW238.27 g/mol
LogP2.97
Rot. Bonds1

About 3-(2,3-dihydro-1H-isoindol-5-yl)-2-fluorobenzonitrile

3-(2,3-dihydro-1H-isoindol-5-yl)-2-fluorobenzonitrile (PubChem CID 135217852) has the molecular formula C15H11FN2 and a molecular weight of 238.27 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-isoindol-5-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-isoindol-5-yl)-2-fluorobenzonitrile
PubChem CID135217852
Molecular FormulaC15H11FN2
Molecular Weight238.27 g/mol
Exact Mass238.09
IUPAC Name3-(2,3-dihydro-1H-isoindol-5-yl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)CNC3)c1F
InChIInChI=1S/C15H11FN2/c16-15-11(7-17)2-1-3-14(15)10-4-5-12-8-18-9-13(12)6-10/h1-6,18H,8-9H2
InChIKeyXKPXNBODHSCWSQ-UHFFFAOYSA-N
XLogP2.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-isoindol-5-yl)-2-fluorobenzonitrile?
The IUPAC name of 3-(2,3-dihydro-1H-isoindol-5-yl)-2-fluorobenzonitrile (CID 135217852) is 3-(2,3-dihydro-1H-isoindol-5-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 3-(2,3-dihydro-1H-isoindol-5-yl)-2-fluorobenzonitrile?
The canonical SMILES for 3-(2,3-dihydro-1H-isoindol-5-yl)-2-fluorobenzonitrile is N#Cc1cccc(-c2ccc3c(c2)CNC3)c1F.
What is the InChIKey of 3-(2,3-dihydro-1H-isoindol-5-yl)-2-fluorobenzonitrile?
The InChIKey is XKPXNBODHSCWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2/c16-15-11(7-17)2-1-3-14(15)10-4-5-12-8-18-9-13(12)6-10/h1-6,18H,8-9H2.
What are the key properties of 3-(2,3-dihydro-1H-isoindol-5-yl)-2-fluorobenzonitrile?
3-(2,3-dihydro-1H-isoindol-5-yl)-2-fluorobenzonitrile has a molecular weight of 238.27 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-isoindol-5-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 135217852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).